5ARD
Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2014-02-02 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.059, 61.280, 74.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.370 - 1.550 |
| R-factor | 0.13594 |
| Rwork | 0.135 |
| R-free | 0.15442 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gci |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.768 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.370 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.500 |
| Number of reflections | 35362 | |
| <I/σ(I)> | 13.4 | 3.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 33% PEG 3350, 100 MM AMMONIUM SULFATE, 0.1 M TRIS PH 7.5 |
